3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide

C20H20Cl3N3O — CID 11339280

IUPAC3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide
SMILESCCN(CC)C(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H20Cl3N3O/c1-3-25(4-2)20(27)17-12-19(13-5-7-14(21)8-6-13)26(24-17)18-10-9-15(22)11-16(18)23/h5-11,19H,3-4,12H2,1-2H3
InChIKeyNNHTUMNFYDFHEQ-UHFFFAOYSA-N
MW424.76 g/mol
LogP5.82
Rot. Bonds5

About 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 11339280) has the molecular formula C20H20Cl3N3O and a molecular weight of 424.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID11339280
Molecular FormulaC20H20Cl3N3O
Molecular Weight424.76 g/mol
Exact Mass423.07
IUPAC Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide
SMILESCCN(CC)C(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H20Cl3N3O/c1-3-25(4-2)20(27)17-12-19(13-5-7-14(21)8-6-13)26(24-17)18-10-9-15(22)11-16(18)23/h5-11,19H,3-4,12H2,1-2H3
InChIKeyNNHTUMNFYDFHEQ-UHFFFAOYSA-N
XLogP5.82
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide (CID 11339280) is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide is CCN(CC)C(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is NNHTUMNFYDFHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3O/c1-3-25(4-2)20(27)17-12-19(13-5-7-14(21)8-6-13)26(24-17)18-10-9-15(22)11-16(18)23/h5-11,19H,3-4,12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide?
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 424.76 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 11339280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).